1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea

C14H13FN4O — CID 47465257

IUPAC1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea
SMILESC#CCN(Cc1ccc(F)cc1)C(=O)Nc1cn[nH]c1
InChIInChI=1S/C14H13FN4O/c1-2-7-19(10-11-3-5-12(15)6-4-11)14(20)18-13-8-16-17-9-13/h1,3-6,8-9H,7,10H2,(H,16,17)(H,18,20)
InChIKeyKBTBJUXQSYJENZ-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.22
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea

1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea (PubChem CID 47465257) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea
PubChem CID47465257
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea
SMILESC#CCN(Cc1ccc(F)cc1)C(=O)Nc1cn[nH]c1
InChIInChI=1S/C14H13FN4O/c1-2-7-19(10-11-3-5-12(15)6-4-11)14(20)18-13-8-16-17-9-13/h1,3-6,8-9H,7,10H2,(H,16,17)(H,18,20)
InChIKeyKBTBJUXQSYJENZ-UHFFFAOYSA-N
XLogP2.22
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea
CID 130605403
N-[(4-fluorophenyl)methyl]-N-prop-2-ynylpyridine-4-carboxamide
CID 52780863
1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea
CID 86875434
1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea
CID 51097336
1-benzyl-1-(2-hydroxyethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565003
2-(4-fluorophenyl)sulfanyl-N-(1H-pyrazol-4-yl)acetamide
CID 43429344
3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
CID 86862975
tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate
CID 52782573
N-(2-aminoethyl)-N-[(4-fluorophenyl)methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 156562830
N-(1H-pyrazol-4-yl)hex-5-ynamide
CID 130658950
3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide
CID 52780861
N-[(4-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)-N-prop-2-ynylacetamide
CID 111332009

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea (CID 47465257) is 1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea is C#CCN(Cc1ccc(F)cc1)C(=O)Nc1cn[nH]c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea?
The InChIKey is KBTBJUXQSYJENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-2-7-19(10-11-3-5-12(15)6-4-11)14(20)18-13-8-16-17-9-13/h1,3-6,8-9H,7,10H2,(H,16,17)(H,18,20).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea?
1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea has a molecular weight of 272.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea is sourced from PubChem (CID 47465257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).